(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

C21H22FN3O3 — CID 51859533

IUPAC(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)c1
InChIInChI=1S/C21H22FN3O3/c1-28-16-6-4-5-15(13-16)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyWKMHQPNLOOQZJT-IBGZPJMESA-N
MW383.42 g/mol
LogP2.29
Rot. Bonds4

About (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 51859533) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID51859533
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)c1
InChIInChI=1S/C21H22FN3O3/c1-28-16-6-4-5-15(13-16)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyWKMHQPNLOOQZJT-IBGZPJMESA-N
XLogP2.29
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1130382
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246
(3R)-1-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2243401
(3R)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261241
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
1-(3-methoxyphenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773622
(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
1-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3729955
(3S)-1-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1087567
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923588

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (CID 51859533) is (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is COc1cccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)c1.
What is the InChIKey of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WKMHQPNLOOQZJT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-28-16-6-4-5-15(13-16)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 383.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51859533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).